Chatterjee, A. et al. Semiconductor qubits in practice. Nat. Rev. Phys. 3, 157–177 (2021).
Google Scholar
Wolfowicz, G. et al. Quantum guidelines for solid-state spin defects. Nat. Rev. Mater. 6, 906–925 (2021).
Google Scholar
Weber, J. R. et al. Quantum computing with defects. Proc. Natl. Acad. Sci. USA. 107, 8513–8518 (2010).
Google Scholar
Yan, Q. et al. Roadmap: 2d materials for quantum technologies. Preprint at https://arxiv.org/abs/2512.14973 (2025).
Ye, M., Seo, H. & Galli, G. Spin coherence in two-dimensional materials. npj Comput. Mater. 5, 44 (2019).
Google Scholar
Anderson, C. P. et al. Five-second coherence of a single spin with single-shot readout in silicon carbide. Sci. Adv. 8, eabm5912 (2022).
Google Scholar
Bayliss, S. L. et al. Optically addressable molecular spins for quantum information processing. Science 370, 1309–1312 (2020).
Google Scholar
Scholten, S. C. et al. Multi-species optically addressable spin defects in a van der Waals material. Nat. Commun. 15, 6727 (2024).
Google Scholar
Gali, A. Ab initio theory of the nitrogen-vacancy center in diamond. Nanophotonics 8, 1907–1943 (2019).
Google Scholar
Golter, D. A., Oo, T., Amezcua, M., Stewart, K. A. & Wang, H. Optomechanical quantum control of a nitrogen-vacancy center in diamond. Phys. Rev. Lett. 116, 143602 (2016).
Google Scholar
Rondin, L. et al. Magnetometry with nitrogen-vacancy defects in diamond. Rep. Prog. Phys. 77, 056503 (2014).
Google Scholar
Doherty, M. W. et al. The nitrogen-vacancy colour centre in diamond. Phys. Rep. 528, 1–45 (2013).
Google Scholar
Schirhagl, R., Chang, K., Loretz, M. & Degen, C. L. Nitrogen-vacancy centers in diamond: nanoscale sensors for physics and biology. Phys. Chem. 65, 83–105 (2014).
Google Scholar
Son, N. T. et al. Divacancy in 4H-SiC. Phys. Rev. Lett. 96, 055501 (2006).
Google Scholar
Koehl, W. F., Buckley, B. B., Heremans, F. J., Calusine, G. & Awschalom, D. D. Room temperature coherent control of defect spin qubits in silicon carbide. Nature 479, 84–87 (2011).
Google Scholar
Christle, D. J. et al. Isolated electron spins in silicon carbide with millisecond coherence times. Nat. Mater. 14, 160–163 (2015).
Google Scholar
Dreyer, C. E., Alkauskas, A., Lyons, J. L., Janotti, A. & Walle, C. G. V. d First-principles calculations of point defects for quantum technologies. Annu. Rev. Mater. Res. 48, 1–26 (2018).
Google Scholar
Seo, H., Ivády, V. & Ping, Y. First-principles computational methods for quantum defects in two-dimensional materials: a perspective. Appl. Phys. Lett. 125, 140501 (2024).
Google Scholar
Das, B., Aguilera, I., Rau, U. & Kirchartz, T. What is a deep defect? Combining Shockley-Read-Hall statistics with multiphonon recombination theory. Phys. Rev. Mater. 4, 024602 (2020).
Google Scholar
Yang, J.-H., Shi, L., Wang, L.-W. & Wei, S.-H. Non-radiative carrier recombination enhanced by two-level process: a first-principles study. Sci. Rep. 6, 21712 (2016).
Google Scholar
Wu, F., Smart, T. J., Xu, J. & Ping, Y. Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles. Phys. Rev. B 100, 081407 (2019).
Google Scholar
Giri, P. et al. Formation and annealing of defects during high-temperature processing of ion-implanted epitaxial silicon: the role of dopant implants. Mater. Sci. Eng. B 71, 186–191 (2000).
Google Scholar
Chandrasekaran, V. et al. High-yield deterministic focused ion beam implantation of quantum defects enabled by in situ photoluminescence feedback. Adv. Sci. 10, 2300190 (2023).
Google Scholar
Chen, X.-Y. et al. Extending dephasing time of nitrogen-vacancy center in diamond by suppressing nuclear spin noise. Phys. Rev. B 108, 174111 (2023).
Google Scholar
Wang, G. et al. Characterizing Temperature and Strain Variations with Qubit Ensembles for Their Robust Coherence Protection. Phys. Rev. Lett. 131, 043602 (2023).
Google Scholar
Bracher, D. O. & Hu, E. L. Fabrication of high-Q nanobeam photonic crystals in epitaxially grown 4H-SiC. Nano Lett. 15, 6202–6207 (2015).
Google Scholar
Calusine, G., Politi, A. & Awschalom, D. D. Silicon carbide photonic crystal cavities with integrated color centers. Appl. Phys. Lett. 105, 011123 (2014).
Google Scholar
Jin, Y., Govoni, M. & Galli, G. Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond. npj Comput. Mater. 8, 238 (2022).
Google Scholar
Jin, Y. et al. Photoluminescence spectra of point defects in semiconductors: validation of first-principles calculations. Phys. Rev. Mater. 5, 084603 (2021).
Google Scholar
Gruber, A. et al. Scanning confocal optical microscopy and magnetic resonance on single defect centers. Science 276, 2012–2014 (1997).
Google Scholar
Jelezko, F., Gaebel, T., Popa, I., Gruber, A. & Wrachtrup, J. Observation of coherent oscillations in a single electron spin. Phys. Rev. Lett. 92, 076401 (2003).
Google Scholar
Chen, Y.-C. et al. Laser writing of coherent colour centres in diamond. Nat. Photonics 11, 77–80 (2017).
Google Scholar
Bradac, C., Gao, W., Forneris, J., Trusheim, M. E. & Aharonovich, I. Quantum nanophotonics with group IV defects in diamond. Nat. Commun. 10, 5625 (2019).
Google Scholar
Rose, B. C. et al. Observation of an environmentally insensitive solid-state spin defect in diamond. Science 361, 60–63 (2018).
Google Scholar
Iwasaki, T. et al. Germanium-Vacancy Single Color Centers in Diamond. Sci. Rep. 5, 12882 (2015).
Google Scholar
Iwasaki, T. et al. Tin-vacancy quantum emitters in diamond. Phys. Rev. Lett. 119, 253601 (2017).
Google Scholar
Pfaff, W. et al. Demonstration of entanglement-by-measurement of solid-state qubits. Nat. Phys. 9, 29–33 (2013).
Google Scholar
Maurer, P. C. et al. Room-temperature quantum bit memory exceeding one second. Science 336, 1283–1286 (2012).
Google Scholar
Robledo, L. et al. High-fidelity projective read-out of a solid-state spin quantum register. Nature 477, 574–578 (2011).
Google Scholar
Bernien, H. et al. Heralded entanglement between solid-state qubits separated by three metres. Nature 497, 86–90 (2013).
Google Scholar
Childress, L. et al. Coherent dynamics of coupled electron and nuclear spin qubits in diamond. Science 314, 281–285 (2006).
Google Scholar
Fischer, J. et al. Spin-photon correlations from a Purcell-enhanced diamond nitrogen-vacancy center coupled to an open microcavity. Nat. Commun. 16, 11680 (2025).
Google Scholar
Žalandauskas, V., Silkinis, R., Vines, L., Razinkovas, L. & Bathen, M. E. Theory of the divacancy in 4H-SiC: impact of Jahn-Teller effect on optical properties. npj Comput. Mater. 11, 155 (2025).
Google Scholar
Seo, H., Govoni, M. & Galli, G. Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies. Sci. Rep. 6, 20803 (2016).
Google Scholar
Czelej, K., Turiansky, M. E., Mu, S. & Walle, C. G. V. d Scandium-based point defect in AlN for quantum information processing. Phys. Rev. B 110, 125116 (2024).
Google Scholar
Lyu, X. et al. Strain quantum sensing with spin defects in hexagonal boron nitride. Nano Lett. 22, 6553–6559 (2022).
Google Scholar
Bogaert, K. et al. Two-dimensional MoxW1-xS2 graded alloys: growth and optical properties. Sci. Rep. 8, 12889 (2018).
Google Scholar
Wang, D. & Sundararaman, R. Layer dependence of defect charge transition levels in two-dimensional materials. Phys. Rev. B 101, 054103 (2020).
Google Scholar
Hu, Z., Xue, M., Zhang, Z., Guo, W. & Yakobson, B. I. Growth Instability of 2D Materials on Non-Euclidean Surfaces. ACS Nano 17, 12216–12224 (2023).
Google Scholar
Kempt, R., Kuc, A. & Heine, T. Two-dimensional noble-metal chalcogenides and phosphochalcogenides. Angew. Chem. Int. Ed. 59, 9242–9254 (2020).
Google Scholar
Tran, T. T., Bray, K., Ford, M. J., Toth, M. & Aharonovich, I. Quantum emission from hexagonal boron nitride monolayers. Nat. Nanotechnol. 11, 37–41 (2016).
Google Scholar
Glushkov, E. et al. Engineering optically active defects in hexagonal boron nitride using focused ion beam and water. ACS Nano 16, 3695–3703 (2022).
Google Scholar
Aharonovich, I., Tetienne, J.-P. & Toth, M. Quantum emitters in hexagonal boron nitride. Nano Lett. 22, 9227–9235 (2022).
Google Scholar
Gao, X. et al. Single nuclear spin detection and control in a van der Waals material. Nature 643, 943–949 (2025).
Google Scholar
Rizzato, R. et al. Extending the coherence of spin defects in hBN enables advanced qubit control and quantum sensing. Nat. Commun. 14, 5089 (2023).
Google Scholar
Cholsuk, C., Vogl, T. & Ivády, V. Nuclear spin-mediated relaxation mechanisms of the vB− center in hbn. npj Comput. Mater. 11, 344 (2025).
Onizhuk, M. & Galli, G. Colloquium: decoherence of solid-state spin qubits: a computational perspective. Rev. Mod. Phys. 97, 021001 (2025).
Google Scholar
Wang, W., Jones, L. O., Chen, J.-S., Schatz, G. C. & Ma, X. Utilizing ultraviolet photons to generate single-photon emitters in semiconductor monolayers. ACS Nano 16, 21240–21247 (2022).
Google Scholar
Huang, X. et al. Neutralizing defect states in MoS2 monolayers. ACS Appl. Mater. Interfaces 13, 44686–44692 (2021).
Google Scholar
Zhang, J. & Quek, S. Y. Quantum defects in 2D transition metal dichalcogenides for terahertz technologies. ACS Nano 19, 36204–36214 (2025).
Google Scholar
Tsai, J.-Y., Pan, J., Lin, H., Bansil, A. & Yan, Q. Antisite defect qubits in monolayer transition metal dichalcogenides. Nat. Commun. 13, 492 (2022).
Google Scholar
Thomas, J. C. et al. A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation. Nat. Commun. 15, 3556 (2024).
Google Scholar
Lee, Y. et al. Spin-defect qubits in two-dimensional transition metal dichalcogenides operating at telecom wavelengths. Nat. Commun. 13, 7501 (2022).
Google Scholar
Wu, Z. et al. Defect activated photoluminescence in WSe2 monolayer. J. Phys. Chem. C. 121, 12294–12299 (2017).
Google Scholar
Cooke, J. et al. Effect of extended defects on photoluminescence of gallium oxide and aluminum gallium oxide epitaxial films. Sci. Rep. 12, 3243 (2022).
Google Scholar
Stern, H. L. et al. Room-temperature optically detected magnetic resonance of single defects in hexagonal boron nitride. Nat. Commun. 13, 618 (2022).
Google Scholar
Rogulis, U., Koschnick, F. K., Spaeth, J.-M. & Song, K. S. Zero-field splitting and line shape of the odmr of self-trapped excitons in nabr. J. Phys. Condens. Matter 9, 9673 (1997).
Google Scholar
Vaidya, S. et al. Coherent spins in van der Waals semiconductor GeS2 at ambient conditions. Nano Lett. 25, 14356–14362 (2025).
Google Scholar
Pang, W. et al. Scanning tunneling microscopy characterization of intrinsic point defects and their local density of states in α-In2Se3. Nano Lett. 25, 16162–16168 (2025).
Google Scholar
Ziatdinov, M. et al. Building and exploring libraries of atomic defects in graphene: scanning transmission electron and scanning tunneling microscopy study. Sci. Adv. 5, eaaw8989 (2019).
Google Scholar
Stievenard, D. Microscopic characterization of defects using scanning tunneling microscopy. Mater. Sci. Eng. B 71, 120–127 (2000).
Google Scholar
Leem, Y.-C. et al. Optically triggered emergent mesostructures in monolayer WS2. Nano Lett. 24, 5436–5443 (2024).
Google Scholar
Walle, C. G. V. d & Neugebauer, J. First-principles calculations for defects and impurities: applications to III-nitrides. J. Appl. Phys. 95, 3851–3879 (2004).
Google Scholar
Freysoldt, C. et al. First-principles calculations for point defects in solids. Rev. Mod. Phys. 86, 253–305 (2014).
Google Scholar
Freysoldt, C. & Neugebauer, J. First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Am. Phys. Soc. 1–16 (2018).
Stern, H. L. et al. A quantum coherent spin in hexagonal boron nitride at ambient conditions. Nat. Mater. 23, 1379–1385 (2024).
Google Scholar
Bhandari, C., Wysocki, A. L., Economou, S. E., Dev, P. & Park, K. Multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond. Phys. Rev. B 103, 014115 (2021).
Google Scholar
Sun, J., Ruzsinszky, A. & Perdew, J. P. Strongly constrained and appropriately normed semilocal density functional. Phys. Rev. Lett. 115, 64–6 (2015).
Google Scholar
Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P. & Sun, J. Accurate and numerically efficient r2SCAN meta-generalized gradient approximation. J. Phys. Chem. Lett. 11, 8208–8215 (2020).
Google Scholar
Hummer, K., Harl, J. & Kresse, G. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors. Phys. Rev. B 80, 115205 (2009).
Google Scholar
Deák, P., Lorke, M., Aradi, B. & Frauenheim, T. Optimized hybrid functionals for defect calculations in semiconductors. J. Appl. Phys. 126, 130901 (2019).
Google Scholar
Broberg, D. et al. High-throughput calculations of charged point defect properties with semi-local density functional theory-performance benchmarks for materials screening applications. npj Comput. Mater. 9, 72 (2023).
Google Scholar
Cholsuk, C., Suwanna, S. & Vogl, T. Comprehensive scheme for identifying defects in solid-state quantum systems. J. Phys. Chem. Lett. 14, 6564–6571 (2023).
Google Scholar
Alkauskas, A., Buckley, B. B., Awschalom, D. D. & Walle, C. G. V. d First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres. N. J. Phys. 16, 073026 (2014).
Google Scholar
Gali, A., Janzén, E., Deák, P., Kresse, G. & Kaxiras, E. Theory of spin-conserving excitation of the N-V- center in diamond. Phys. Rev. Lett. 103, 186404 (2009).
Google Scholar
Vimolchalao, S. et al. Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond. J. Phys. Chem. Solids 122, 87–93 (2018).
Google Scholar
Gao, W. et al. Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations. Phys. Rev. Mater. 6, 036201 (2022).
Google Scholar
Stolbov, S. & Ortigoza, M. A. Aluminum vacancy/sulfur complex in wurtzite AlN as an optically controllable spin qubit. Phys. Rev. B 109, L241108 (2024).
Google Scholar
Gao, S., Chen, H.-Y. & Bernardi, M. Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis. npj Comput. Mater. 7, 85 (2021).
Google Scholar
Stolbov, S. & Ortigoza, M. A. Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride. J. Phys. Condens. Matter 37, 385503 (2025).
Google Scholar
Kirchhoff, A., Deilmann, T. & Rohlfing, M. Excited-state geometry relaxation of point defects in monolayer hexagonal boron nitride. Phys. Rev. B 109, 085127 (2024).
Google Scholar
Refaely-Abramson, S., Qiu, D. Y., Louie, S. G. & Neaton, J. B. Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides. Phys. Rev. Lett. 121, 167402 (2018).
Google Scholar
Stolbov, S. & Zahir, R. Computational search for efficient single-photon emitters among the substitutional doping defects in two-dimensional GaSe. Phys. E 153, 115782 (2023).
Google Scholar
Liu, H. et al. Visualizing ultrafast defect-controlled interlayer electron-phonon coupling in Van der Waals heterostructures. Adv. Mater. 34, e2106955 (2022).
Google Scholar
Bian, G., Thiering, G. & Gali, A. Theory of optical spin-polarization of axial divacancy and nitrogen-vacancy defects in 4H-SiC. Phys. Rev. Res. 7, 013320 (2025).
Google Scholar
Xiao, Y., Xiong, W., Li, Z.-Q. & Wang, Z.-W. Phonon sidebands of the optical spectrum for the defect structure GaN:C N +O N. Superlattices Microstruct. 156, 106963 (2021).
Google Scholar
Christiansen, D. et al. Phonon sidebands in monolayer transition metal dichalcogenides. Phys. Rev. Lett. 119, 187402 (2017).
Google Scholar
Li, W. Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: an ab initio study of Si, Al, and MoS2. Phys. Rev. B 92, 075405 (2015).
Google Scholar
Fang, H. et al. Different charge transport mechanisms in Ti3C2T x MXene monoflakes and multiflakes. J. Phys. Chem. Lett. 16, 7515–7521 (2025).
Google Scholar
Seo, H., Ma, H., Govoni, M. & Galli, G. Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies. Phys. Rev. Mater. 1, 075002 (2017).
Google Scholar
Sajid, A., Reimers, J. R. & Ford, M. J. Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation. Phys. Rev. B 97, 064101 (2018).
Google Scholar
Srivastava, A. et al. Optically active quantum dots in monolayer WSe2. Nat. Nanotechnol. 10, 491–496 (2015).
Google Scholar
Somjit, V., Davidsson, J., Jin, Y. & Galli, G. An NV– center in magnesium oxide as a spin qubit for hybrid quantum technologies. npj Comput. Mater. 11, 74 (2025).
Google Scholar
Cobarrubia, A. et al. Hexagonal boron nitride quantum simulator: prelude to spin and photonic qubits. ACS Nano 18, 22609–22619 (2024).
Google Scholar
Sajid, A., Thygesen, K. S., Reimers, J. R. & Ford, M. J. Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride. Commun. Phys. 3, 153 (2020).
Google Scholar
Gottscholl, A. et al. Initialization and read-out of intrinsic spin defects in a van der Waals crystal at room temperature. Nat. Mater. 19, 540–545 (2020).
Google Scholar
Salib, E. H. & Cavenett, B. C. Zero-field optically detected magnetic resonance (zf-odmr) in semiconductors. J. Phys. C. 17, L251 (1984).
Google Scholar
Szász, K., Hornos, T., Marsman, M. & Gali, A. Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: the role of core spin polarization. Phys. Rev. B 88, 075202 (2013).
Google Scholar
Mizuochi, N. et al. Epr studies of the isolated negatively charged silicon vacancies in n-type 4h– and 6h-sic: Identification of C3v symmetry and silicon sites. Phys. Rev. B 68, 165206 (2003).
Google Scholar
Ganyushin, D. & Neese, F. First-principles calculations of zero-field splitting parameters. J. Chem. Phys. 125, 24103 (2006).
Blöchl, P. E. First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen. Phys. Rev. B 62, 6158–6179 (2000).
Google Scholar
Biktagirov, T., Schmidt, W. G. & Gerstmann, U. Spin decontamination for magnetic dipolar coupling calculations: application to high-spin molecules and solid-state spin qubits. Phys. Rev. Res. 2, 022024 (2020).
Google Scholar
Schattenberg, C. J., Maier, T. M. & Kaupp, M. Lessons from the spin-polarization/spin-contamination dilemma of transition-metal hyperfine couplings for the construction of exchange-correlation functionals. J. Chem. Theory Comput. 14, 5653–5672 (2018).
Google Scholar
Bodrog, Z. & Gali, A. The spin-spin zero-field splitting tensor in the projector-augmented-wave method. J. Phys. 26, 015305 (2014).
Google Scholar
Rayson, M. J. & Briddon, P. R. First principles method for the calculation of zero-field splitting tensors in periodic systems. Phys. Rev. B 77, 035119 (2008).
Google Scholar
Biktagirov, T., Schmidt, W. G. & Gerstmann, U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: towards all-electron accuracy. Phys. Rev. B 97, 115135 (2018).
Google Scholar
Deml, A. M., Holder, A. M., O’Hayre, R. P., Musgrave, C. B. & Stevanović, V. Intrinsic material properties dictating oxygen vacancy formation energetics in metal oxides. J. Phys. Chem. Lett. 6, 1948–1953 (2015).
Google Scholar
Varley, J. B., Samanta, A. & Lordi, V. Descriptor-based approach for the prediction of cation vacancy formation energies and transition levels. J. Phys. Chem. Lett. 8, 5059–5063 (2017).
Google Scholar
Ramprasad, R., Zhu, H., Rinke, P. & Scheffler, M. New perspective on formation energies and energy levels of point defects in nonmetals. Phys. Rev. Lett. 108, 066404 (2012).
Google Scholar
Zhong, X. et al. Explainable machine learning in materials science. npj Comput. Mater. 8, 204 (2022).
Google Scholar
Schmidt, J., Marques, M. R. G., Botti, S. & Marques, M. A. L. Recent advances and applications of machine learning in solid-state materials science. npj Comput. Mater. 5, 83 (2019).
Google Scholar
Frey, N. C., Akinwande, D., Jariwala, D. & Shenoy, V. B. Machine learning-enabled design of point defects in 2D materials for quantum and neuromorphic information processing. ACS Nano 14, 13406–13417 (2020).
Google Scholar
Mannodi-Kanakkithodi, A. et al. Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides. npj Comput. Mater. 6, 39 (2020).
Google Scholar
Mannodi-Kanakkithodi, A. et al. Universal machine learning framework for defect predictions in zinc blende semiconductors. Patterns 3, 100450 (2022).
Google Scholar
Khamdang, C. & Wang, M. Defect formation in CsSnI3 from density functional theory and machine learning. J. Mater. Chem. C. 13, 7550–7557 (2025).
Google Scholar
Kesorn, A. et al. Formation energy prediction of neutral single-atom impurities in 2D materials using tree-based machine learning. Mach. Learn. 5, 035039 (2024).
Fung, V., Zhang, J., Juarez, E. & Sumpter, B. G. Benchmarking graph neural networks for materials chemistry. npj Comput. Mater. 7, 84 (2021).
Google Scholar
Reiser, P. et al. Graph neural networks for materials science and chemistry. Commun. Mater. 3, 93 (2022).
Google Scholar
Yang, Z. & Buehler, M. J. Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks. npj Comput. Mater. 8, 198 (2022).
Google Scholar
Xiang, X., Soh, D. & Dunham, S. Exploration of deep learning models for accelerated defect property predictions and device design of cubic semiconductor crystals. J. Phys. Chem. C. 128, 8821–8829 (2024).
Google Scholar
Fang, Z. & Yan, Q. Leveraging persistent homology features for accurate defect formation energy predictions via graph neural networks. Chem. Mater. 37, 1531–1540 (2025).
Google Scholar
Dey, T. K. & Wang, Y. Computational Topology for Data Analysis (Cambridge University Press, 2022).
Jiang, Y. et al. Topological representations of crystalline compounds for the machine-learning prediction of materials properties. npj Comput. Mater. 7, 28 (2021).
Google Scholar
Veličković, P. et al. Graph attention networks. In International Conference on Learning Representations (International Conference on Learning Representations, 2018).
Brody, S., Alon, U. & Yahav, E. How attentive are graph attention networks? In International Conference on Learning Representations (International Conference on Learning Representations, 2022).
Shi, Y. et al. Masked label prediction: unified message passing model for semi-supervised classification. In Proceedings of the Thirtieth International Joint Conference on Artificial Intelligence (International Joint Conferences on Artificial Intelligence, 2021).
Batzner, S. et al. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. Nat. Commun. 13, 2453–2453 (2022).
Google Scholar
Ferrenti, A. M., Leon, N. P. D., Thompson, J. D. & Cava, R. J. Identifying candidate hosts for quantum defects via data mining. npj Comput. Mater. 6, 126 (2020).
Google Scholar
Ganose, A. M. et al. Atomate2: modular workflows for materials science. Digital Discov. 4, 1944–1973 (2025).
Google Scholar
Fang, Z., Hsu, T.-W. & Yan, Q. Dataset of tensorial optical and transport properties of materials from the wannier function method. Sci. Data 12, 1092 (2025).
Google Scholar
Davidsson, J., Ivády, V., Armiento, R. & Abrikosov, I. A. ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors. Comput. Phys. Commun. 269, 108091 (2021).
Google Scholar
Davidsson, J., Stenlund, W., Parackal, A. S., Armiento, R. & Abrikosov, I. A. Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database. npj Comput. Mater. 10, 109 (2024).
Google Scholar
Jain, A. et al. The Materials Project: a materials genome approach to accelerating materials innovation. APL Mater. 1, 011002 (2013).
Google Scholar
Choudhary, K. et al. The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design. npj Comput. Mater. 6, 173 (2020).
Gjerding, M. N. et al. Recent progress of the computational 2d materials database (C2DB). 2d Mater. 8, 44002 (2021).
Google Scholar
Haastrup, S. et al. The computational 2d materials database: high-throughput modeling and discovery of atomically thin crystals. 2d Mater. 5, 42002 (2018).
Google Scholar
Bertoldo, F., Ali, S., Manti, S. & Thygesen, K. S. Quantum point defects in 2d materials – the qpod database. npj Comput. Mater. 8, 1–16 (2022).
Google Scholar
Ali, S. et al. High-throughput search for triplet point defects with narrow emission lines in 2D materials. ACS Nano 17, 21105–21115 (2023).
Google Scholar
Xiong, Y. et al. Computationally driven discovery of T center-like quantum defects in silicon. J. Am. Chem. Soc. 146, 30046–30056 (2024).
Google Scholar
Davidsson, J. et al. Exhaustive characterization of modified Si vacancies in 4H-SiC. Nanophotonics 11, 4565–4580 (2022).
Google Scholar
Cholsuk, C., Suwanna, S. & Vogl, T. Advancing the hBN defects database through photophysical characterization of bulk hBN. J. Mater. Chem. C 13, 21826–21837 (2025).
Chen, Y. & Quek, S. Y. Photophysical characteristics of boron vacancy-derived defect centers in hexagonal boron nitride. J. Phys. Chem. C. 125, 21791–21802 (2021).
Google Scholar
Wood, A. et al. Room-temperature photochromism of silicon vacancy centers in CVD diamond. Nano Lett. 23, 1017–1022 (2023).
Google Scholar
Garcia-Arellano, G. et al. Photo-induced charge state dynamics of the neutral and negatively charged silicon vacancy centers in room-temperature diamond. Adv. Sci. 11, 2308814 (2024).
Google Scholar
Robinson, J. A. & Schuler, B. Engineering and probing atomic quantum defects in 2d semiconductors: a perspective. Appl. Phys. Lett. 119, 140501 (2021).
Google Scholar
Chowdhury, I., Ali, M. Y. & Howlader, M. M. Advances in etching of 2d nanomaterials: research challenges and advanced devices. Prog. Eng. Sci. 2, 100154 (2025).
Google Scholar
Bessinger, D., Ascherl, L., Auras, F. & Bein, T. Spectrally switchable photodetection with near-infrared-absorbing covalent organic frameworks. J. Am. Chem. Soc. 139, 12035–12042 (2017).
Google Scholar
Li, X. et al. Tuneable near white-emissive two-dimensional covalent organic frameworks. Nat. Commun. 9, 2335 (2018).
Google Scholar
Sun, Z. et al. Ultralong room-temperature qubit lifetimes of covalent organic frameworks. J. Am. Chem. Soc. 147, 31930–31939 (2025).
Google Scholar
Aasen, D. et al. Milestones toward majorana-based quantum computing. Phys. Rev. X 6, 031016 (2016).
Sarma, S. D., Freedman, M. & Nayak, C. Majorana zero modes and topological quantum computation. npj Quantum Inf. 1, 15001 (2015).
Google Scholar
Song, Z. et al. Inverse design of promising electrocatalysts for CO2 reduction via generative models and bird swarm algorithm. Nat. Commun. 16, 1053 (2025).
Google Scholar
Chen, C., Ye, W., Zuo, Y., Zheng, C. & Ong, S. P. Graph networks as a universal machine learning framework for molecules and crystals. Chem. Mater. 31, 3564–3572 (2019).
Google Scholar
Deng, B. et al. CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling. Nat. Mach. Intell. 5, 1031–1041 (2023).
Google Scholar
Fang, Z. & Yan, Q. Towards accurate prediction of configurational disorder properties in materials using graph neural networks. npj Comput. Mater. 10, 91–7 (2024).
Google Scholar
Fang, Z., Hsu, T.-W. & Yan, Q. A machine learning framework for modeling ensemble properties of atomically disordered materials. ACS Nano 19, 37353–37363 (2025).
Google Scholar
Ogawa, T., Taguchi, A. & Kuwabara, A. An extended computational approach for point-defect equilibria in semiconductor materials. npj Comput. Mater. 8, 79 (2022).
Google Scholar
